| Autor: |
Marshenya, Sergey N., Dembitskiy, Artem D., Fedorov, Dmitry S., Scherbakov, Alexey G., Trussov, Ivan A., Emelianova, Olga, Aksyonov, Dmitry A., Buzlukov, Anton L., Zhuravlev, Nikolai A., Denisova, Tatiana A., Medvedeva, Nadezhda I., Abakumov, Artem M., Antipov, Evgeny V., Fedotov, Stanislav S. |
| Předmět: |
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| Zdroj: |
Dalton Transactions: An International Journal of Inorganic Chemistry; 12/14/2023, Vol. 52 Issue 46, p17426-17437, 12p |
| Abstrakt: |
Advanced ionic conductors are crucial for a large variety of contemporary technologies spanning solid state ion batteries, fuel cells, gas sensors, water desalination, etc. In this work, we report on a new member of KTiOPO4-structured materials, NaGaPO4F, with sodium-ion conductivity. NaGaPO4F has been obtained for the first time via a facile two-step synthesis consisting of a hydrothermal preparation of an ammonia-based precursor, NH4GaPO4F, followed by an ion exchange reaction with NaNO3. Its crystal structure was precisely refined using a combination of synchrotron X-ray powder diffraction and electron diffraction tomography. The material is thermally stable upon 450 °C showing no significant structural transformations or degradation but only a ∼1% cell volume expansion. Na-ion mobility in NaGaPO4F was investigated by a joint experimental and computational approach comprising solid-state nuclear magnetic resonance (NMR) and density functional theory (DFT). DFT and bond-valence site energy (BVSE) calculations reveal 3D diffusion of sodium in the [GaPO4F] framework with migration barriers amounting to 0.22 and 0.44 eV, respectively, while NMR yields 0.3–0.5 eV that, being coupled with a calculated bandgap of ∼4.25 eV, makes NaGaPO4F a promising fast Na-ion conductor. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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